Quantum Chemical Modeling of Infrared (IR) Spectra for Two ATP4- Rotamers Derived from PES

Quantum Chemical Modeling of Infrared (IR) Spectra for Two ATP4- Rotamers Derived from PES This dataset contains quantum chemical calculation files for the infrared (IR) spectra of the adenosine 5’-triphosphate molecule in its fully deprotonated anionic form ATP4-. The vibrational frequencies were calculated for two distinct rotamers corresponding to the energy minima identified from the preceding potential energy surface (PES) scan. The calculations were performed within the Density Functional Theory (DFT) framework using the B3LYP functional combined with the 6-311+G(d,p) basis set. To model the IR spectrum of a solid powder sample (adenosine-5′-triphosphoric acid disodium salt hydrate, 98% purity, BioChemika) and account for the polarizable environment and counter-ion shielding, a simplified implicit solvation approach was applied using the Solvent=Water specification in Gaussian 16. Long-range non-covalent interactions within the rotamers were incorporated using Grimme’s D3 dispersion correction with Becke-Johnson damping (D3(BJ)). This dataset provides a theoretical baseline for comparing the vibrational bands of different ATP conformations with experimental ATR-FTIR spectra. All calculations were carried out using the Gaussian 16 [1] software package. Initial molecular structures were built using the Avogadro molecular editor [2].